Recent advances in ensemble density functional theory and linear response theory for strong correlation

Seunghoon Lee, Woojin Park, Hiroya Nakata, Michael Filatov, Cheol Ho Choi

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The formulations and performances of spin-restricted ensemble-referenced KS and mixed-reference spin-flip time-dependent density functional theory incorporating strong correlations into density functional theories are documented. As a result of balanced dynamic and nondynamic correlation, they are capable of describing strongly correlated challenging systems including diradicals, bond dissociation, conical intersections, doubly excited states, and so on, overcoming the limitations of current density functional theories.

Original languageEnglish
Pages (from-to)17-34
Number of pages18
JournalBulletin of the Korean Chemical Society
Volume43
Issue number1
DOIs
StatePublished - Jan 2022

Fingerprint

Dive into the research topics of 'Recent advances in ensemble density functional theory and linear response theory for strong correlation'. Together they form a unique fingerprint.

Cite this